REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qa4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 S N -1.391 114.308 115.700 -0.001 0.000 2.441 2 S HA 0.337 4.807 4.470 -0.000 0.000 0.224 2 S C 0.722 175.322 174.600 -0.000 0.000 1.043 2 S CA 0.949 59.149 58.200 -0.001 0.000 0.948 2 S CB -0.325 62.873 63.200 -0.002 0.000 0.810 2 S HN 0.723 nan 8.310 nan 0.000 0.504 3 S N 0.451 116.152 115.700 0.000 0.000 2.618 3 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 3 S C -1.145 173.458 174.600 0.004 0.000 1.138 3 S CA -0.896 57.305 58.200 0.001 0.000 0.844 3 S CB 1.336 64.536 63.200 -0.000 0.000 1.127 3 S HN 0.112 nan 8.310 nan 0.000 0.474 4 N N 0.073 118.777 118.700 0.007 0.000 2.696 4 N HA 0.444 5.184 4.740 -0.000 0.000 0.308 4 N C 0.086 175.609 175.510 0.021 0.000 1.915 4 N CA -0.074 52.984 53.050 0.013 0.000 0.906 4 N CB 0.581 39.075 38.487 0.011 0.000 1.284 4 N HN 0.883 nan 8.380 nan 0.000 0.488 5 G N 0.127 108.937 108.800 0.016 0.000 2.537 5 G HA2 0.277 4.237 3.960 -0.000 0.000 0.297 5 G HA3 0.277 4.237 3.960 -0.000 0.000 0.297 5 G C -1.412 173.505 174.900 0.029 0.000 1.310 5 G CA -0.936 44.174 45.100 0.017 0.000 1.027 5 G HN 0.128 nan 8.290 nan 0.000 0.505 6 P HA 0.072 nan 4.420 nan 0.000 0.217 6 P C 1.513 178.718 177.300 -0.158 0.000 1.154 6 P CA 0.637 63.687 63.100 -0.083 0.000 0.841 6 P CB 0.194 31.786 31.700 -0.180 0.000 0.788 7 L N -0.742 120.415 121.223 -0.112 0.000 2.629 7 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 7 L C 1.037 177.877 176.870 -0.051 0.000 1.151 7 L CA -0.063 54.719 54.840 -0.097 0.000 0.924 7 L CB -0.605 41.403 42.059 -0.086 0.000 1.137 7 L HN 0.079 nan 8.230 nan 0.000 0.457 8 E N 1.534 121.717 120.200 -0.028 0.000 2.417 8 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 8 E C 1.101 177.693 176.600 -0.012 0.000 1.000 8 E CA 0.941 57.333 56.400 -0.013 0.000 0.919 8 E CB 0.823 30.523 29.700 -0.000 0.000 0.955 8 E HN 0.416 nan 8.360 nan 0.000 0.455 9 G N 3.796 112.588 108.800 -0.013 0.000 2.175 9 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 9 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 9 G C 0.747 175.639 174.900 -0.014 0.000 0.979 9 G CA 1.041 46.135 45.100 -0.011 0.000 0.663 9 G HN 0.681 nan 8.290 nan 0.000 0.533 10 T N -2.020 112.520 114.554 -0.023 0.000 3.278 10 T HA 0.347 4.697 4.350 -0.000 0.000 0.251 10 T C 1.719 176.404 174.700 -0.025 0.000 1.039 10 T CA 0.755 62.838 62.100 -0.028 0.000 0.935 10 T CB 0.288 69.126 68.868 -0.050 0.000 1.034 10 T HN 0.507 nan 8.240 nan 0.000 0.575 11 R N 0.990 121.479 120.500 -0.019 0.000 2.096 11 R HA -0.101 4.239 4.340 -0.000 0.000 0.240 11 R C 2.370 178.663 176.300 -0.012 0.000 1.139 11 R CA 2.091 58.182 56.100 -0.016 0.000 0.952 11 R CB -1.084 29.209 30.300 -0.012 0.000 0.854 11 R HN 0.549 nan 8.270 nan 0.000 0.436 12 G N 1.482 110.277 108.800 -0.009 0.000 2.505 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 12 G C 1.193 176.092 174.900 -0.002 0.000 1.237 12 G CA 1.113 46.211 45.100 -0.004 0.000 0.802 12 G HN 0.504 nan 8.290 nan 0.000 0.549 13 K N 0.338 120.737 120.400 -0.001 0.000 2.286 13 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 13 K C 1.527 178.125 176.600 -0.002 0.000 1.045 13 K CA 1.077 57.367 56.287 0.005 0.000 0.935 13 K CB -0.297 32.210 32.500 0.012 0.000 0.737 13 K HN 0.379 nan 8.250 nan 0.000 0.460 14 L N 0.528 121.742 121.223 -0.016 0.000 2.965 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.254 14 L C 0.037 176.898 176.870 -0.015 0.000 1.220 14 L CA -0.517 54.309 54.840 -0.024 0.000 1.023 14 L CB 0.269 42.300 42.059 -0.047 0.000 1.355 14 L HN 0.101 nan 8.230 nan 0.000 0.545 15 K N 0.764 121.159 120.400 -0.008 0.000 2.316 15 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 15 K C -0.729 175.871 176.600 -0.001 0.000 0.934 15 K CA -0.559 55.724 56.287 -0.006 0.000 0.802 15 K CB 1.900 34.397 32.500 -0.006 0.000 1.171 15 K HN -0.012 nan 8.250 nan 0.000 0.426 16 N N 2.017 120.716 118.700 -0.001 0.000 2.473 16 N HA 0.152 4.892 4.740 -0.000 0.000 0.291 16 N C -1.180 174.330 175.510 0.000 0.000 1.083 16 N CA -0.695 52.355 53.050 0.000 0.000 0.951 16 N CB 1.038 39.524 38.487 -0.001 0.000 1.164 16 N HN 0.280 nan 8.380 nan 0.000 0.480 17 K N 2.540 122.941 120.400 0.002 0.000 2.401 17 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 17 K C -1.653 174.948 176.600 0.000 0.000 1.018 17 K CA -1.376 54.911 56.287 0.001 0.000 0.981 17 K CB 0.567 33.069 32.500 0.003 0.000 0.933 17 K HN 0.312 nan 8.250 nan 0.000 0.477 18 P HA -0.315 nan 4.420 nan 0.000 0.226 18 P C 0.545 177.845 177.300 -0.001 0.000 1.154 18 P CA 1.729 64.829 63.100 -0.001 0.000 0.901 18 P CB 0.202 31.901 31.700 -0.000 0.000 0.788 19 R N -1.164 119.336 120.500 0.000 0.000 2.093 19 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 19 R C 1.364 177.664 176.300 -0.000 0.000 1.101 19 R CA 1.376 57.476 56.100 0.000 0.000 0.979 19 R CB -0.530 29.770 30.300 0.001 0.000 0.877 19 R HN 0.240 nan 8.270 nan 0.000 0.441 20 D N 0.417 120.817 120.400 0.000 0.000 2.352 20 D HA -0.051 4.589 4.640 -0.000 0.000 0.232 20 D C 0.484 176.782 176.300 -0.002 0.000 1.055 20 D CA 0.175 54.175 54.000 -0.000 0.000 0.891 20 D CB 0.099 40.900 40.800 0.001 0.000 0.897 20 D HN -0.005 nan 8.370 nan 0.000 0.529 21 R N 1.196 121.695 120.500 -0.002 0.000 2.756 21 R HA 0.279 4.619 4.340 -0.000 0.000 0.264 21 R C 0.322 176.620 176.300 -0.003 0.000 1.026 21 R CA 0.932 57.031 56.100 -0.003 0.000 1.121 21 R CB 0.056 30.355 30.300 -0.002 0.000 0.999 21 R HN 0.201 nan 8.270 nan 0.000 0.449 22 G N 1.790 110.588 108.800 -0.004 0.000 2.777 22 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 22 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 22 G C -0.517 174.379 174.900 -0.006 0.000 1.177 22 G CA -0.331 44.766 45.100 -0.004 0.000 0.775 22 G HN 0.774 nan 8.290 nan 0.000 0.613 23 T N 1.959 116.509 114.554 -0.006 0.000 2.647 23 T HA 0.236 4.586 4.350 -0.000 0.000 0.238 23 T C 1.204 175.897 174.700 -0.011 0.000 1.019 23 T CA 1.151 63.246 62.100 -0.008 0.000 1.151 23 T CB 0.104 68.969 68.868 -0.005 0.000 1.026 23 T HN 1.088 nan 8.240 nan 0.000 0.463 24 S N 3.772 119.463 115.700 -0.016 0.000 2.693 24 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 24 S C -1.824 172.766 174.600 -0.017 0.000 1.192 24 S CA -1.248 56.940 58.200 -0.019 0.000 0.994 24 S CB 0.558 63.739 63.200 -0.032 0.000 1.012 24 S HN 0.545 nan 8.310 nan 0.000 0.550 25 P HA 0.120 nan 4.420 nan 0.000 0.269 25 P C -2.005 175.286 177.300 -0.014 0.000 1.211 25 P CA -0.642 62.450 63.100 -0.013 0.000 0.781 25 P CB -0.032 31.661 31.700 -0.011 0.000 0.877 26 P HA 0.002 nan 4.420 nan 0.000 0.232 26 P C 1.412 178.703 177.300 -0.015 0.000 1.170 26 P CA 0.403 63.496 63.100 -0.011 0.000 0.824 26 P CB 0.235 31.930 31.700 -0.008 0.000 0.896 27 Q N 1.555 121.344 119.800 -0.018 0.000 1.985 27 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 27 Q C 2.263 178.240 176.000 -0.039 0.000 0.996 27 Q CA 2.097 57.883 55.803 -0.027 0.000 0.851 27 Q CB -0.519 28.204 28.738 -0.024 0.000 0.921 27 Q HN 0.183 nan 8.270 nan 0.000 0.418 28 R N -0.705 119.777 120.500 -0.030 0.000 2.280 28 R HA 0.123 4.462 4.340 -0.000 0.000 0.207 28 R C 1.736 178.025 176.300 -0.019 0.000 1.043 28 R CA 0.967 57.049 56.100 -0.031 0.000 1.006 28 R CB -0.275 30.024 30.300 -0.001 0.000 0.885 28 R HN 0.210 nan 8.270 nan 0.000 0.467 29 A N 1.084 123.896 122.820 -0.014 0.000 2.123 29 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 29 A C 1.601 179.197 177.584 0.021 0.000 1.152 29 A CA 0.532 52.574 52.037 0.008 0.000 0.728 29 A CB 0.389 19.389 19.000 -0.000 0.000 0.814 29 A HN 0.180 nan 8.150 nan 0.000 0.464 30 V N 0.040 119.947 119.914 -0.011 0.000 3.276 30 V HA 0.122 4.242 4.120 -0.000 0.000 0.319 30 V C 0.267 176.320 176.094 -0.068 0.000 1.427 30 V CA -0.225 62.069 62.300 -0.011 0.000 1.102 30 V CB -0.319 31.496 31.823 -0.013 0.000 1.020 30 V HN 0.435 nan 8.190 nan 0.000 0.456 31 E N 2.244 122.357 120.200 -0.146 0.000 2.442 31 E HA 0.044 4.394 4.350 -0.000 0.000 0.262 31 E C 0.065 176.378 176.600 -0.478 0.000 1.004 31 E CA 0.441 56.636 56.400 -0.343 0.000 0.928 31 E CB 0.395 29.806 29.700 -0.481 0.000 0.937 31 E HN 0.273 nan 8.360 nan 0.000 0.446 32 E N 3.485 123.418 120.200 -0.444 0.000 2.134 32 E HA 0.253 4.603 4.350 -0.000 0.000 0.278 32 E C -0.752 175.603 176.600 -0.408 0.000 0.959 32 E CA -0.248 55.991 56.400 -0.269 0.000 0.783 32 E CB 0.474 30.122 29.700 -0.086 0.000 1.095 32 E HN 0.385 nan 8.360 nan 0.000 0.399 33 F N 1.027 121.025 119.950 0.080 0.000 2.523 33 F HA 0.344 4.871 4.527 -0.000 0.000 0.329 33 F C 0.590 176.474 175.800 0.141 0.000 1.061 33 F CA -0.871 57.097 58.000 -0.054 0.000 0.967 33 F CB 1.703 40.407 39.000 -0.492 0.000 1.218 33 F HN 0.228 nan 8.300 nan 0.000 0.480 34 D N -0.512 120.060 120.400 0.286 0.000 2.414 34 D HA 0.298 4.938 4.640 -0.000 0.000 0.241 34 D C -1.394 174.997 176.300 0.151 0.000 1.008 34 D CA -0.587 53.529 54.000 0.193 0.000 1.001 34 D CB 0.999 41.867 40.800 0.114 0.000 1.277 34 D HN 0.286 nan 8.370 nan 0.000 0.538 35 D N -0.681 119.785 120.400 0.109 0.000 2.357 35 D HA 0.404 5.044 4.640 -0.000 0.000 0.242 35 D C 1.468 177.788 176.300 0.033 0.000 1.153 35 D CA 0.672 54.714 54.000 0.070 0.000 0.918 35 D CB 0.890 41.722 40.800 0.053 0.000 1.181 35 D HN 0.615 nan 8.370 nan 0.000 0.435 36 G N 0.742 109.548 108.800 0.010 0.000 2.245 36 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 36 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 36 G C 0.278 175.161 174.900 -0.027 0.000 0.985 36 G CA 0.149 45.244 45.100 -0.009 0.000 0.625 36 G HN 0.545 nan 8.290 nan 0.000 0.536 37 E N 1.234 121.415 120.200 -0.032 0.000 2.344 37 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 37 E C 0.166 176.681 176.600 -0.140 0.000 1.021 37 E CA -0.309 56.050 56.400 -0.068 0.000 0.887 37 E CB 0.466 30.141 29.700 -0.042 0.000 0.997 37 E HN 0.042 nan 8.360 nan 0.000 0.429 38 K N 2.355 122.671 120.400 -0.140 0.000 2.339 38 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 38 K C -0.275 176.142 176.600 -0.305 0.000 1.050 38 K CA -0.238 55.943 56.287 -0.177 0.000 0.956 38 K CB 0.851 33.279 32.500 -0.120 0.000 0.990 38 K HN 0.348 nan 8.250 nan 0.000 0.475 39 V N -0.118 119.589 119.914 -0.346 0.000 2.841 39 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 39 V C -0.672 175.238 176.094 -0.307 0.000 1.090 39 V CA -1.133 60.885 62.300 -0.470 0.000 0.930 39 V CB 1.484 32.927 31.823 -0.633 0.000 1.014 39 V HN 0.776 nan 8.190 nan 0.000 0.425 40 H N 3.758 122.747 119.070 -0.134 0.000 2.562 40 H HA 0.641 5.197 4.556 -0.000 0.000 0.314 40 H C -0.824 174.477 175.328 -0.043 0.000 1.079 40 H CA -0.641 55.364 56.048 -0.071 0.000 1.349 40 H CB 1.634 31.383 29.762 -0.022 0.000 1.432 40 H HN 0.500 nan 8.280 nan 0.000 0.479 41 L N 3.919 125.187 121.223 0.074 0.000 2.290 41 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 41 L C -0.110 176.939 176.870 0.298 0.000 1.078 41 L CA -0.061 54.827 54.840 0.080 0.000 0.815 41 L CB 0.567 42.429 42.059 -0.328 0.000 1.162 41 L HN 0.535 nan 8.230 nan 0.000 0.435 42 K N 4.465 125.126 120.400 0.434 0.000 2.651 42 K HA 0.433 4.753 4.320 -0.000 0.000 0.259 42 K C -1.150 175.669 176.600 0.363 0.000 1.017 42 K CA -0.278 56.223 56.287 0.357 0.000 0.897 42 K CB 0.660 33.282 32.500 0.204 0.000 1.262 42 K HN 0.410 nan 8.250 nan 0.000 0.460 43 I N 2.416 123.149 120.570 0.271 0.000 2.692 43 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 43 I C 0.138 176.380 176.117 0.209 0.000 1.159 43 I CA 0.066 61.543 61.300 0.295 0.000 1.423 43 I CB 0.671 38.595 38.000 -0.127 0.000 1.380 43 I HN 0.621 nan 8.210 nan 0.000 0.580 44 D N 8.142 128.631 120.400 0.149 0.000 2.359 44 D HA 0.241 4.881 4.640 -0.000 0.000 0.230 44 D C -1.746 174.567 176.300 0.021 0.000 1.118 44 D CA -2.225 51.754 54.000 -0.035 0.000 0.844 44 D CB 1.702 42.370 40.800 -0.219 0.000 1.059 44 D HN 0.146 nan 8.370 nan 0.000 0.493 45 P HA -0.087 nan 4.420 nan 0.000 0.223 45 P C 0.920 178.224 177.300 0.006 0.000 1.144 45 P CA 0.833 63.940 63.100 0.011 0.000 0.783 45 P CB 0.456 32.157 31.700 0.002 0.000 0.771 46 S N -1.299 114.397 115.700 -0.007 0.000 2.377 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 46 S C 0.898 175.495 174.600 -0.004 0.000 1.030 46 S CA 0.570 58.764 58.200 -0.010 0.000 0.970 46 S CB -0.309 62.879 63.200 -0.021 0.000 0.830 46 S HN -0.066 nan 8.310 nan 0.000 0.473 47 V N 3.757 123.662 119.914 -0.015 0.000 2.334 47 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 47 V C -2.014 174.152 176.094 0.118 0.000 1.040 47 V CA -1.402 60.908 62.300 0.017 0.000 0.866 47 V CB 0.802 32.589 31.823 -0.060 0.000 1.019 47 V HN 0.178 nan 8.190 nan 0.000 0.468 48 P HA 0.017 nan 4.420 nan 0.000 0.229 48 P C 0.311 177.650 177.300 0.065 0.000 1.160 48 P CA 0.694 63.830 63.100 0.059 0.000 0.777 48 P CB 0.237 31.951 31.700 0.024 0.000 0.814 49 N N -0.220 118.547 118.700 0.113 0.000 2.473 49 N HA 0.367 5.107 4.740 -0.000 0.000 0.291 49 N C 1.134 176.744 175.510 0.168 0.000 1.083 49 N CA 0.418 53.530 53.050 0.103 0.000 0.951 49 N CB 0.778 39.316 38.487 0.085 0.000 1.164 49 N HN 0.015 nan 8.380 nan 0.000 0.480 50 G N 0.979 109.828 108.800 0.081 0.000 2.137 50 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 50 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 50 G C 0.219 175.057 174.900 -0.102 0.000 1.002 50 G CA -0.149 45.005 45.100 0.089 0.000 0.702 50 G HN 0.539 nan 8.290 nan 0.000 0.515 51 R N -0.850 119.488 120.500 -0.271 0.000 2.637 51 R HA 0.635 4.975 4.340 -0.000 0.000 0.269 51 R C 0.806 176.982 176.300 -0.206 0.000 1.089 51 R CA 0.508 56.279 56.100 -0.548 0.000 1.177 51 R CB 0.265 30.288 30.300 -0.463 0.000 1.091 51 R HN 0.451 nan 8.270 nan 0.000 0.540 52 F N -2.547 117.341 119.950 -0.104 0.000 2.835 52 F HA 0.383 4.910 4.527 -0.000 0.000 0.373 52 F C 0.168 176.031 175.800 0.106 0.000 1.209 52 F CA -1.317 56.727 58.000 0.073 0.000 1.082 52 F CB 0.200 39.291 39.000 0.151 0.000 1.472 52 F HN 0.239 nan 8.300 nan 0.000 0.519 53 H N 1.646 121.020 119.070 0.507 0.000 2.767 53 H HA 0.240 4.796 4.556 -0.000 0.000 0.316 53 H C -1.993 173.378 175.328 0.072 0.000 1.059 53 H CA -1.750 54.393 56.048 0.158 0.000 1.461 53 H CB 1.717 31.492 29.762 0.021 0.000 1.475 53 H HN 0.226 nan 8.280 nan 0.000 0.531 54 P HA -0.130 nan 4.420 nan 0.000 0.225 54 P C 1.204 178.535 177.300 0.051 0.000 1.141 54 P CA 1.139 64.210 63.100 -0.048 0.000 0.774 54 P CB 0.085 31.695 31.700 -0.148 0.000 0.760 55 R N -1.907 118.608 120.500 0.026 0.000 2.100 55 R HA 0.046 4.386 4.340 -0.000 0.000 0.220 55 R C 1.483 177.665 176.300 -0.197 0.000 1.091 55 R CA 0.987 56.963 56.100 -0.206 0.000 0.986 55 R CB -0.403 29.573 30.300 -0.539 0.000 0.888 55 R HN 0.223 nan 8.270 nan 0.000 0.444 56 F N 1.335 121.438 119.950 0.254 0.000 2.771 56 F HA 0.036 4.563 4.527 0.000 0.000 0.299 56 F C 0.493 176.389 175.800 0.159 0.000 1.177 56 F CA -0.404 57.671 58.000 0.125 0.000 1.450 56 F CB -0.587 38.393 39.000 -0.033 0.000 1.114 56 F HN -0.200 nan 8.300 nan 0.000 0.587 57 D N 0.202 120.873 120.400 0.453 0.000 2.533 57 D HA 0.308 4.948 4.640 -0.000 0.000 0.236 57 D C 1.395 177.815 176.300 0.201 0.000 1.137 57 D CA 1.551 55.788 54.000 0.395 0.000 0.867 57 D CB 0.659 41.615 40.800 0.261 0.000 1.170 57 D HN 0.389 nan 8.370 nan 0.000 0.474 58 G N 2.649 111.547 108.800 0.163 0.000 2.258 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 58 G C 0.438 175.369 174.900 0.052 0.000 1.006 58 G CA -0.277 44.870 45.100 0.080 0.000 0.620 58 G HN 0.524 nan 8.290 nan 0.000 0.511 59 Q N 1.052 120.887 119.800 0.057 0.000 2.349 59 Q HA 0.415 4.755 4.340 -0.000 0.000 0.287 59 Q C -0.300 175.702 176.000 0.004 0.000 1.044 59 Q CA 1.080 56.894 55.803 0.019 0.000 0.918 59 Q CB 0.741 29.473 28.738 -0.010 0.000 1.242 59 Q HN 0.320 nan 8.270 nan 0.000 0.405 60 T N 2.126 116.688 114.554 0.013 0.000 2.963 60 T HA 0.535 4.885 4.350 -0.000 0.000 0.328 60 T C 0.046 174.729 174.700 -0.029 0.000 1.048 60 T CA -0.483 61.644 62.100 0.046 0.000 1.033 60 T CB 1.147 70.123 68.868 0.179 0.000 1.010 60 T HN 0.656 nan 8.240 nan 0.000 0.469 61 G N 1.619 110.364 108.800 -0.092 0.000 3.008 61 G HA2 0.741 4.701 3.960 -0.000 0.000 0.181 61 G HA3 0.741 4.701 3.960 -0.000 0.000 0.181 61 G C -0.837 173.991 174.900 -0.120 0.000 1.309 61 G CA -0.593 44.444 45.100 -0.106 0.000 1.009 61 G HN 0.528 nan 8.290 nan 0.000 0.584 62 T N 0.108 114.594 114.554 -0.113 0.000 2.861 62 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 62 T C -0.449 174.194 174.700 -0.096 0.000 1.003 62 T CA -0.281 61.758 62.100 -0.102 0.000 0.977 62 T CB 1.876 70.703 68.868 -0.068 0.000 0.996 62 T HN 0.357 nan 8.240 nan 0.000 0.448 63 V N 3.671 123.529 119.914 -0.093 0.000 2.455 63 V HA 0.286 4.406 4.120 -0.000 0.000 0.273 63 V C 0.256 176.361 176.094 0.017 0.000 1.045 63 V CA -0.216 62.062 62.300 -0.036 0.000 0.976 63 V CB 0.393 32.202 31.823 -0.023 0.000 0.993 63 V HN 0.798 nan 8.190 nan 0.000 0.475 64 E N 4.321 124.538 120.200 0.028 0.000 2.795 64 E HA 0.501 4.851 4.350 -0.000 0.000 0.226 64 E C 0.525 177.147 176.600 0.037 0.000 1.088 64 E CA 0.196 56.611 56.400 0.024 0.000 0.812 64 E CB 1.497 31.196 29.700 -0.002 0.000 1.328 64 E HN 1.015 nan 8.360 nan 0.000 0.410 65 G N 2.918 111.753 108.800 0.058 0.000 2.829 65 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.628 65 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.628 65 G C -0.339 174.572 174.900 0.018 0.000 1.412 65 G CA -0.082 45.036 45.100 0.030 0.000 0.864 65 G HN 0.476 nan 8.290 nan 0.000 0.544 66 K N -1.323 119.034 120.400 -0.072 0.000 2.409 66 K HA 0.827 5.147 4.320 -0.000 0.000 0.252 66 K C -0.590 175.956 176.600 -0.092 0.000 1.036 66 K CA -1.073 55.127 56.287 -0.146 0.000 0.871 66 K CB 1.900 34.125 32.500 -0.458 0.000 1.374 66 K HN 0.635 nan 8.250 nan 0.000 0.459 67 Q N 0.119 119.872 119.800 -0.078 0.000 2.397 67 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 67 Q C -0.140 175.832 176.000 -0.046 0.000 1.002 67 Q CA 0.374 56.151 55.803 -0.042 0.000 0.716 67 Q CB 1.374 30.105 28.738 -0.012 0.000 1.258 67 Q HN 0.977 nan 8.270 nan 0.000 0.477 68 G N 3.344 112.113 108.800 -0.053 0.000 2.543 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.286 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.286 68 G C 0.307 175.161 174.900 -0.076 0.000 1.153 68 G CA 0.454 45.528 45.100 -0.044 0.000 0.968 68 G HN 0.643 nan 8.290 nan 0.000 0.544 69 D N 1.508 121.877 120.400 -0.051 0.000 2.323 69 D HA 0.399 5.039 4.640 -0.000 0.000 0.218 69 D C 1.783 178.040 176.300 -0.072 0.000 0.973 69 D CA 0.994 54.956 54.000 -0.065 0.000 0.890 69 D CB -0.382 40.419 40.800 0.002 0.000 1.011 69 D HN 0.888 nan 8.370 nan 0.000 0.499 70 A N 0.654 123.479 122.820 0.008 0.000 2.540 70 A HA 0.092 4.412 4.320 -0.000 0.000 0.239 70 A C -0.520 177.093 177.584 0.047 0.000 1.061 70 A CA 0.259 52.352 52.037 0.094 0.000 0.758 70 A CB -0.252 18.804 19.000 0.092 0.000 0.991 70 A HN 0.039 nan 8.150 nan 0.000 0.502 71 Y N 0.917 121.271 120.300 0.090 0.000 2.354 71 Y HA 0.391 4.941 4.550 -0.000 0.000 0.322 71 Y C 0.766 176.680 175.900 0.024 0.000 1.253 71 Y CA 0.191 58.332 58.100 0.068 0.000 1.272 71 Y CB 1.377 39.896 38.460 0.097 0.000 1.255 71 Y HN 0.548 nan 8.280 nan 0.000 0.500 72 K N 2.010 122.510 120.400 0.167 0.000 2.307 72 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 72 K C -1.493 175.125 176.600 0.030 0.000 0.973 72 K CA -0.606 55.718 56.287 0.062 0.000 0.846 72 K CB 1.602 34.118 32.500 0.026 0.000 1.100 72 K HN 0.300 nan 8.250 nan 0.000 0.438 73 V N 2.145 122.035 119.914 -0.040 0.000 2.628 73 V HA 0.201 4.321 4.120 -0.000 0.000 0.306 73 V C -0.624 175.394 176.094 -0.126 0.000 1.045 73 V CA -0.974 61.268 62.300 -0.097 0.000 0.905 73 V CB 1.920 33.646 31.823 -0.161 0.000 0.997 73 V HN 0.647 nan 8.190 nan 0.000 0.436 74 D N 4.158 124.490 120.400 -0.113 0.000 2.456 74 D HA 0.477 5.117 4.640 -0.000 0.000 0.219 74 D C -0.164 176.058 176.300 -0.129 0.000 1.126 74 D CA 0.047 53.979 54.000 -0.113 0.000 0.890 74 D CB 0.941 41.695 40.800 -0.076 0.000 1.025 74 D HN 0.563 nan 8.370 nan 0.000 0.511 75 I N -1.441 119.024 120.570 -0.175 0.000 2.607 75 I HA 0.610 4.780 4.170 -0.000 0.000 0.305 75 I C -0.480 175.559 176.117 -0.131 0.000 0.995 75 I CA -1.050 60.151 61.300 -0.166 0.000 1.148 75 I CB 1.749 39.605 38.000 -0.241 0.000 1.323 75 I HN -0.149 nan 8.210 nan 0.000 0.461 76 V N 3.300 123.167 119.914 -0.078 0.000 2.357 76 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 76 V C -0.770 175.320 176.094 -0.008 0.000 1.018 76 V CA -0.212 62.061 62.300 -0.044 0.000 0.841 76 V CB 1.016 32.822 31.823 -0.029 0.000 0.991 76 V HN 0.834 nan 8.190 nan 0.000 0.437 77 D N 4.427 124.835 120.400 0.013 0.000 2.456 77 D HA 0.532 5.172 4.640 -0.000 0.000 0.219 77 D C 0.943 177.272 176.300 0.048 0.000 1.126 77 D CA 1.264 55.311 54.000 0.077 0.000 0.890 77 D CB 0.535 41.433 40.800 0.164 0.000 1.025 77 D HN 0.790 nan 8.370 nan 0.000 0.511 78 G N 3.296 112.118 108.800 0.036 0.000 2.720 78 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.293 78 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.293 78 G C 1.007 175.914 174.900 0.012 0.000 1.256 78 G CA 0.155 45.268 45.100 0.022 0.000 0.974 78 G HN 0.855 nan 8.290 nan 0.000 0.551 79 G N 0.454 109.259 108.800 0.009 0.000 3.062 79 G HA2 0.458 4.418 3.960 -0.000 0.000 0.228 79 G HA3 0.458 4.418 3.960 -0.000 0.000 0.228 79 G C 0.570 175.470 174.900 -0.000 0.000 1.094 79 G CA 1.144 46.245 45.100 0.003 0.000 0.782 79 G HN 0.691 nan 8.290 nan 0.000 0.541 80 K N 1.330 121.732 120.400 0.004 0.000 2.205 80 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 80 K C -0.603 175.988 176.600 -0.015 0.000 1.027 80 K CA -0.410 55.876 56.287 -0.002 0.000 0.932 80 K CB 0.963 33.467 32.500 0.007 0.000 1.032 80 K HN 0.090 nan 8.250 nan 0.000 0.466 81 E N 3.553 123.739 120.200 -0.025 0.000 2.229 81 E HA 0.127 4.477 4.350 -0.000 0.000 0.283 81 E C -1.123 175.440 176.600 -0.062 0.000 1.030 81 E CA -0.204 56.170 56.400 -0.044 0.000 0.836 81 E CB 0.815 30.493 29.700 -0.037 0.000 1.068 81 E HN 0.362 nan 8.360 nan 0.000 0.401 82 K N 2.056 122.393 120.400 -0.104 0.000 2.477 82 K HA 0.404 4.724 4.320 -0.000 0.000 0.255 82 K C -1.282 175.212 176.600 -0.176 0.000 0.952 82 K CA -0.841 55.358 56.287 -0.147 0.000 0.826 82 K CB 2.349 34.715 32.500 -0.225 0.000 1.331 82 K HN 0.334 nan 8.250 nan 0.000 0.437 83 T N 2.302 116.764 114.554 -0.153 0.000 2.770 83 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 83 T C -0.176 174.431 174.700 -0.154 0.000 0.988 83 T CA -0.579 61.442 62.100 -0.132 0.000 0.957 83 T CB 0.393 69.217 68.868 -0.073 0.000 0.930 83 T HN 0.314 nan 8.240 nan 0.000 0.443 84 I N 3.768 124.234 120.570 -0.174 0.000 2.441 84 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 84 I C -0.388 175.705 176.117 -0.041 0.000 0.994 84 I CA -1.186 60.024 61.300 -0.150 0.000 1.144 84 I CB 1.723 39.550 38.000 -0.289 0.000 1.314 84 I HN 0.363 nan 8.210 nan 0.000 0.445 85 I N 6.925 127.511 120.570 0.028 0.000 2.291 85 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 85 I C -0.169 176.028 176.117 0.133 0.000 1.050 85 I CA -0.376 60.968 61.300 0.074 0.000 1.245 85 I CB 0.978 39.018 38.000 0.066 0.000 1.405 85 I HN 0.242 nan 8.210 nan 0.000 0.478 86 V N 6.746 126.760 119.914 0.166 0.000 2.808 86 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 86 V C 0.269 176.534 176.094 0.285 0.000 1.099 86 V CA -0.338 62.106 62.300 0.240 0.000 0.920 86 V CB 2.434 34.436 31.823 0.297 0.000 1.014 86 V HN 0.907 nan 8.190 nan 0.000 0.425 87 T N 3.790 118.525 114.554 0.303 0.000 2.813 87 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 87 T C 1.469 176.395 174.700 0.376 0.000 1.036 87 T CA 0.217 62.516 62.100 0.332 0.000 1.044 87 T CB 1.305 70.338 68.868 0.274 0.000 0.993 87 T HN 1.509 nan 8.240 nan 0.000 0.535 88 A N 1.206 124.248 122.820 0.369 0.000 1.978 88 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 88 A C 2.661 180.391 177.584 0.244 0.000 1.170 88 A CA 1.985 54.223 52.037 0.334 0.000 0.636 88 A CB -1.623 17.514 19.000 0.228 0.000 0.810 88 A HN 1.286 nan 8.150 nan 0.000 0.448 89 A N -0.302 122.623 122.820 0.174 0.000 1.884 89 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 89 A C 1.660 179.194 177.584 -0.085 0.000 1.197 89 A CA 1.615 53.649 52.037 -0.006 0.000 0.637 89 A CB -1.024 17.910 19.000 -0.110 0.000 0.827 89 A HN 0.750 nan 8.150 nan 0.000 0.450 90 H N -1.367 117.803 119.070 0.166 0.000 2.660 90 H HA 0.485 5.041 4.556 -0.000 0.000 0.310 90 H C -0.757 174.698 175.328 0.211 0.000 1.080 90 H CA -0.079 56.089 56.048 0.200 0.000 1.145 90 H CB -0.379 29.538 29.762 0.259 0.000 1.432 90 H HN 0.273 nan 8.280 nan 0.000 0.542 91 L N 1.553 122.918 121.223 0.236 0.000 2.381 91 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 91 L C -0.221 176.732 176.870 0.139 0.000 0.997 91 L CA -0.982 53.923 54.840 0.108 0.000 0.818 91 L CB 2.167 44.188 42.059 -0.064 0.000 1.310 91 L HN 0.049 nan 8.230 nan 0.000 0.416 92 R N 2.096 122.598 120.500 0.005 0.000 2.686 92 R HA 0.496 4.836 4.340 -0.000 0.000 0.286 92 R C -0.784 175.423 176.300 -0.155 0.000 0.969 92 R CA -0.975 55.150 56.100 0.043 0.000 0.898 92 R CB 2.122 32.496 30.300 0.122 0.000 1.183 92 R HN 0.554 nan 8.270 nan 0.000 0.456 93 R N 1.352 121.836 120.500 -0.026 0.000 2.442 93 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 93 R C 0.203 176.347 176.300 -0.260 0.000 1.069 93 R CA 0.099 56.138 56.100 -0.101 0.000 1.022 93 R CB 0.787 31.121 30.300 0.057 0.000 0.976 93 R HN 0.432 nan 8.270 nan 0.000 0.443 94 Q N 2.985 122.563 119.800 -0.371 0.000 2.288 94 Q HA 0.043 4.383 4.340 -0.000 0.000 0.254 94 Q C -0.654 175.305 176.000 -0.069 0.000 0.932 94 Q CA -0.046 55.558 55.803 -0.332 0.000 0.902 94 Q CB 0.758 29.329 28.738 -0.277 0.000 1.203 94 Q HN 0.554 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.222 120.200 0.037 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.424 56.400 0.041 0.000 0.976 95 E CB 0.000 29.713 29.700 0.022 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440